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AshGC v1.0 is our first neural network charge model. It has been trained to produce charges that are comparable to OpenEye AM1-BCC-ELF10. AshGC 1.0 is identical to the previously released AshGC rc3, except it adds support for single-atom charges. docs.openforcefield.org/projects/nag...

docs.openforcefield.orgAM1-BCC GNN v1.0 — OpenFF NAGL Models 2025.9.0.post2+g9309d86.d20250909 documentation

Open Force Field

@openforcefield.org

10 Oct 2025

AshGC supports most small-molecule chemistries with elements C, O, H, N, S, F, Br, Cl, I, P; a list of excluded SMARTS patterns is included in the documentation. docs.openforcefield.org/projects/nag...

Open Force Field

@openforcefield.org

10 Oct 2025

Sage 2.3.0-rc2 is the second force field candidate in Open Force Field using AshGC v1.0. Both vdW and valence parameters have been re-fit, using AshGC charges, to a dataset of physical properties and QM data.

Open Force Field

@openforcefield.org

Sage 2.3.0-rc2 is applicable to drug-like molecules consisting of the elements C, H, O, N, P, S, F, Cl, Br, and I, atomic Xe, and the monoatomic ions Li+, Na+, K+, Rb+, Cs+, F-, Cl-, Br-, and I-.

10/10/25, 3:11 pm0 reposts0 likes

Open Force Field

@openforcefield.org

10 Oct 2025

Compared to Sage 2.2.1, Sage 2.3.0-rc2 splits torsions so that a single torsional parameter only covers a central bond with a single multiplicity. It also adds some bond and angle types to improve performance of targeted chemistries, such as small rings.